| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2297549
Max Phase: Preclinical
Molecular Formula: C27H34N2O5S
Molecular Weight: 498.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1-c1ccc(CC(NC(=O)C2(NC(=O)[C@@H](S)C(C)C)CCCC2)C(=O)O)cc1
Standard InChI: InChI=1S/C27H34N2O5S/c1-17(2)23(35)24(30)29-27(14-6-7-15-27)26(33)28-21(25(31)32)16-18-10-12-19(13-11-18)20-8-4-5-9-22(20)34-3/h4-5,8-13,17,21,23,35H,6-7,14-16H2,1-3H3,(H,28,33)(H,29,30)(H,31,32)/t21?,23-/m0/s1
Standard InChI Key: ISGSIHDOIVOYOM-YANBTOMASA-N
Associated Targets(Human)
Endothelin-converting enzyme 1 674 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 498.65 | Molecular Weight (Monoisotopic): 498.2188 | AlogP: 3.86 | #Rotatable Bonds: 10 |
| Polar Surface Area: 104.73 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.73 | CX Basic pKa: | CX LogP: 4.55 | CX LogD: 1.25 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.37 | Np Likeness Score: -0.17 |
References
| 1. Tanneeru K, Sahu I, Guruprasad L. (2013) Ligand-based drug design for human endothelin converting enzyme-1 inhibitors, 22 (9): [10.1007/s00044-012-0433-z] |
Source
Source(1):